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Summary Geometry Related PDB entries

66C

Summary

Name:	4-[8-(beta-alanyl)-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl]-L-phenylalanine
Formula:	C27 H26 N6 O3
Formal charge:	0
Formula weight:	482.534 Da
Component type:	L-peptide linking

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[8-(beta-alanyl)-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl]-L-phenylalanine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(CCN)N2Cc1ccccc1c4c(c3c2cccc3)nnn4c5ccc(cc5)CC(C(=O)O)N
InChI	InChI	1.03	InChI=1S/C27H26N6O3/c28-14-13-24(34)32-16-18-5-1-2-6-20(18)26-25(21-7-3-4-8-23(21)32)30-31-33(26)19-11-9-17(10-12-19)15-22(29)27(35)36/h1-12,22H,13-16,28-29H2,(H,35,36)/t22-/m0/s1
InChIKey	InChI	1.03	LNMCNCFOHZPTDX-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	NCCC(=O)N1Cc2ccccc2c3n(nnc3c4ccccc14)c5ccc(C[C@H](N)C(O)=O)cc5
SMILES	CACTVS	3.385	NCCC(=O)N1Cc2ccccc2c3n(nnc3c4ccccc14)c5ccc(C[CH](N)C(O)=O)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1ccc-2c(c1)CN(c3ccccc3-c4c2n(nn4)c5ccc(cc5)C[C@@H](C(=O)O)N)C(=O)CCN
SMILES	OpenEye OEToolkits	2.0.4	c1ccc-2c(c1)CN(c3ccccc3-c4c2n(nn4)c5ccc(cc5)CC(C(=O)O)N)C(=O)CCN

222415

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