p-SCN-Bn-PCTA hydrochloride
HIT219590824
sdf文件结构编辑类似物检索
HIT ID: HIT219590824
Cas No: 2649490-34-4
分子式: C25H32Cl3N5O6S
分子量: 636.97
常用名: p-SCN-Bn-PCTA hydrochloride
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: 2-[(8S)-6,9-bis(carboxymethyl)-8-[(4-isothiocyanatophenyl)methyl]-3,6,9,15-tetraazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid trihydrochloride
IUPAC: 2-[(8S)-6,9-bis(carboxymethyl)-8-[(4-isothiocyanatophenyl)methyl]-3,6,9,15-tetraazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid trihydrochloride
SMILES: Cl.Cl.Cl.OC(=O)CN1CCN(CC(O)=O)Cc2cccc(CN(CC(O)=O)[C@@H](Cc3ccc(cc3)N=C=S)C1)n2
SMILES: Cl.Cl.Cl.OC(=O)CN1CCN(CC(O)=O)Cc2cccc(CN(CC(O)=O)[C@@H](Cc3ccc(cc3)N=C=S)C1)n2
InChI key: OKAAFRRYKFQFDW-NNUMAELLSA-N
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