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Summary Geometry Related PDB entries

S6C

Summary

Name:	[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]acetic acid
Formula:	C12 H15 N5 O2
Formal charge:	0
Formula weight:	261.28 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]acetic acid
OpenEye OEToolkits	2.0.7	2-[(3~{S})-1-(7~{H}-purin-6-yl)piperidin-3-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CC1CCCN(C1)c1ncnc2nc[NH]c12
InChI	InChI	1.06	InChI=1S/C12H15N5O2/c18-9(19)4-8-2-1-3-17(5-8)12-10-11(14-6-13-10)15-7-16-12/h6-8H,1-5H2,(H,18,19)(H,13,14,15,16)/t8-/m0/s1
InChIKey	InChI	1.06	OHVACHOAZRWEJX-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C[C@@H]1CCCN(C1)c2ncnc3nc[nH]c23
SMILES	CACTVS	3.385	OC(=O)C[CH]1CCCN(C1)c2ncnc3nc[nH]c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1[nH]c2c(n1)ncnc2N3CCC[C@H](C3)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1[nH]c2c(n1)ncnc2N3CCCC(C3)CC(=O)O

222415

PDB entries from 2024-07-10

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