Name: PSMA binder-3
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT219648282
Cas No:3049900-51-5
常用名:PSMA binder-3
IUPAC:(2S)-2-({[(1S)-1-carboxy-5-{N-[(4-carboxyphenyl)methyl]-6-(3-{[(1S)-2-phenyl-1-{[(1S)-2-phenyl-1-[(3-{2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetamido}propyl)carbamoyl]ethyl]carbamoyl}ethyl]carbamoyl}propanamido)hexanamido}pentyl]carbamoyl}amino)pentanedioic acid
IUPAC:(2S)-2-({[(1S)-1-carboxy-5-{N-[(4-carboxyphenyl)methyl]-6-(3-{[(1S)-2-phenyl-1-{[(1S)-2-phenyl-1-[(3-{2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetamido}propyl)carbamoyl]ethyl]carbamoyl}ethyl]carbamoyl}propanamido)hexanamido}pentyl]carbamoyl}amino)pentanedioic acid
InChI key:InChIKey=ZZGCEKMYLHQTPD-DLWBLUATSA-N

分子式:C67H94N12O21
分子量:1403.552
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccc(cc1)C(O)=O)C(=O)CCCCCNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCNC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(O)=O)C(O)=O
SMILES:OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccc(cc1)C(O)=O)C(=O)CCCCCNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCNC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(O)=O)C(O)=O

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