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BioLiP

PDB CCD ID: A1AG1
Number of entries in BioLiP: 13
Chemical formula: C29 H38 Cl2 N4 O2
InChI: InChI=1S/C29H38Cl2N4O2/c1-19(2)14-26(28(36)33-17-21-9-11-24(30)25(31)15-21)34-13-12-23(10-8-20-6-4-3-5-7-20)35-18-22(32)16-27(35)29(34)37/h3-7,9,11,15,19,22-23,26-27H,8,10,12-14,16-18,32H2,1-2H3,(H,33,36)/t22-,23-,26-,27+/m1/s1
InChIKey: OUNCNWBQPZONLJ-CIMSBJEKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C[C@H](C(=O)NCc1ccc(c(c1)Cl)Cl)N2CC[C@H](N3C[C@@H](C[C@H]3C2=O)N)CCc4ccccc4
ACDLabs 12.01Clc1ccc(cc1Cl)CNC(=O)C(CC(C)C)N1CCC(CCc2ccccc2)N2CC(N)CC2C1=O
CACTVS 3.385CC(C)C[CH](N1CC[CH](CCc2ccccc2)N3C[CH](N)C[CH]3C1=O)C(=O)NCc4ccc(Cl)c(Cl)c4
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NCc1ccc(c(c1)Cl)Cl)N2CCC(N3CC(CC3C2=O)N)CCc4ccccc4
CACTVS 3.385CC(C)C[C@@H](N1CC[C@@H](CCc2ccccc2)N3C[C@H](N)C[C@H]3C1=O)C(=O)NCc4ccc(Cl)c(Cl)c4
Name:(2R)-2-[(5R,6S,8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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