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Summary Geometry Related PDB entries

YWA

Summary

Name:	2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
Formula:	C30 H33 N5 O2
Formal charge:	0
Formula weight:	495.615 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
OpenEye OEToolkits	2.0.7	2-[3-(3,5-dimethyl-1,2,3-triazol-4-yl)-5-[(~{S})-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(O)c1cc2n(c3cc(cnc3c2cc1)c1c(C)nnn1C)C(C1CCOCC1)c1ccccc1
InChI	InChI	1.03	InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1
InChIKey	InChI	1.03	KGERZPVQIRYWRK-GDLZYMKVSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nnc(C)c1c2cnc3c(c2)n([C@@H](C4CCOCC4)c5ccccc5)c6cc(ccc36)C(C)(C)O
SMILES	CACTVS	3.385	Cn1nnc(C)c1c2cnc3c(c2)n([CH](C4CCOCC4)c5ccccc5)c6cc(ccc36)C(C)(C)O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(n(nn1)C)c2cc3c(c4ccc(cc4n3[C@H](c5ccccc5)C6CCOCC6)C(C)(C)O)nc2
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(n(nn1)C)c2cc3c(c4ccc(cc4n3C(c5ccccc5)C6CCOCC6)C(C)(C)O)nc2

223532

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