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  3. HIT217584868
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HIT217584868
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HIT217584868
  • HIT ID:HIT217584868
  • Cas No:
  • 常用名:Bibapcitide
  • IUPAC:2-[(3R,6S,12R,15R)-12-{[(3-aminopropyl)sulfanyl]methyl}-3-({[({[(1R)-1-[({[(1R)-1-({[({[(1R)-2-[(1-{[(3-{[(2R)-2-(2-{2-[(2R)-2-{2-[(2R)-2-[2-(2-{[(3R,6S,12R,15R)-12-{[(3-aminopropyl)sulfanyl]methyl}-6-(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclooctadecan-3-yl]formamido}acetamido)acetamido]-3-[(acetamidomethyl)sulfanyl]propanamido]acetamido}-3-[(acetamidomethyl)sulfanyl]propanamido]acetamido}acetamido)-2-carbamoylethyl]sulfanyl}-2,5-dioxopyrrolidin-1-yl)methoxy]methyl}-2,5-dioxopyrrolidin-3-yl)sulfanyl]-1-carbamoylethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)-2-[(acetamidomethyl)sulfanyl]ethyl]carbamoyl}methyl)carbamoyl]-2-[(acetamidomethyl)sulfanyl]ethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclooctadecan-6-yl]acetic acid
    IUPAC:2-[(3R,6S,12R,15R)-12-{[(3-aminopropyl)sulfanyl]methyl}-3-({[({[(1R)-1-[({[(1R)-1-({[({[(1R)-2-[(1-{[(3-{[(2R)-2-(2-{2-[(2R)-2-{2-[(2R)-2-[2-(2-{[(3R,6S,12R,15R)-12-{[(3-aminopropyl)sulfanyl]methyl}-6-(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclooctadecan-3-yl]formamido}acetamido)acetamido]-3-[(acetamidomethyl)sulfanyl]propanamido]acetamido}-3-[(acetamidomethyl)sulfanyl]propanamido]acetamido}acetamido)-2-carbamoylethyl]sulfanyl}-2,5-dioxopyrrolidin-1-yl)methoxy]methyl}-2,5-dioxopyrrolidin-3-yl)sulfanyl]-1-carbamoylethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)-2-[(acetamidomethyl)sulfanyl]ethyl]carbamoyl}methyl)carbamoyl]-2-[(acetamidomethyl)sulfanyl]ethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclooctadecan-6-yl]acetic acid
  • InChI key:NQQYGNMPSAJCFD-SLUARSHGSA-N
  • 分子式:C112H162N36O43S10
  • 分子量:3021.34
  • 氢键供体数 (HBD):
  • 氢键受体数 (HBA):
  • LogP:
  • SMILES:CC(=O)NCSC[C@H](NC(=O)CNC(=O)[C@H](CSCNC(C)=O)NC(=O)CNC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CSCCCN)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N1)C(=O)NCC(=O)NCC(=O)N[C@@H](CSC1CC(=O)N(COCN2C(=O)CC(SC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CSCNC(C)=O)NC(=O)CNC(=O)[C@H](CSCNC(C)=O)NC(=O)CNC(=O)CNC(=O)[C@@H]3CSCC(=O)N[C@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CSCCCN)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N3)C(N)=O)C2=O)C1=O)C(N)=O
    SMILES:CC(=O)NCSC[C@H](NC(=O)CNC(=O)[C@H](CSCNC(C)=O)NC(=O)CNC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CSCCCN)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N1)C(=O)NCC(=O)NCC(=O)N[C@@H](CSC1CC(=O)N(COCN2C(=O)CC(SC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CSCNC(C)=O)NC(=O)CNC(=O)[C@H](CSCNC(C)=O)NC(=O)CNC(=O)CNC(=O)[C@@H]3CSCC(=O)N[C@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CSCCCN)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N3)C(N)=O)C2=O)C1=O)C(N)=O
  • Bibapcitide为含26个氨基酸残基的多肽，表现出抗凝血功能。
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