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Summary Geometry Related PDB entries

JQ1

Summary

Name:	(6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium
Formula:	C23 H26 Cl N4 O2 S
Formal charge:	1
Formula weight:	457.996 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC(C)(C)C)CC3N=C(c1c(sc(c1C)C)[n+]2c3nnc2C)c4ccc(Cl)cc4
SMILES_CANONICAL	CACTVS	3.370	Cc1sc2c(c1C)C(=N[C@@H](CC(=O)OC(C)(C)C)c3[nH]nc(C)[n+]23)c4ccc(Cl)cc4
SMILES	CACTVS	3.370	Cc1sc2c(c1C)C(=N[CH](CC(=O)OC(C)(C)C)c3[nH]nc(C)[n+]23)c4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cc1c(sc-2c1C(=N[C@H](c3[n+]2c(n[nH]3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)Cl)C
SMILES	OpenEye OEToolkits	1.7.0	Cc1c(sc-2c1C(=NC(c3[n+]2c(n[nH]3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)Cl)C
InChI	InChI	1.03	InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/p+1/t17-/m0/s1
InChIKey	InChI	1.03	DNVXATUJJDPFDM-KRWDZBQOSA-O

218500

PDB entries from 2024-04-17

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