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BioLiP

PDB CCD ID: J6P
Number of entries in BioLiP: 1
Chemical formula: C21 H23 Cl2 N3 O
InChI: InChI=1S/C21H23Cl2N3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-13(22)14(23)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1
InChIKey: GZGGCZADGIBRHT-DQLDELGASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(c2c(c3cc(c(cc3[nH]2)Cl)Cl)C[C@]45[C@H]1C[C@@]6(CCCN6C4)C(=O)N5)C
OpenEye OEToolkits 2.0.6CC1(c2c(c3cc(c(cc3[nH]2)Cl)Cl)CC45C1CC6(CCCN6C4)C(=O)N5)C
CACTVS 3.385CC1(C)[CH]2C[C]34CCCN3C[C]2(Cc5c6cc(Cl)c(Cl)cc6[nH]c15)NC4=O
CACTVS 3.385CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c6cc(Cl)c(Cl)cc6[nH]c15)NC4=O
ACDLabs 12.01c1(c(cc3c(c1)nc2C(C4C6(Cc23)CN5C(C4)(CCC5)C(=O)N6)(C)C)Cl)Cl
Name:(5aS,12aS,13aS)-8,9-dichloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one
ChEMBL: CHEMBL508749
ZINC: ZINC000014585647
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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