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9DA

9DA
Name:	9-DEAZAADENINE
Formula:	C6 H6 N4
SMILES:	n1c(c2c(nc1)ccn2)N
InChi:	InChI=1S/C6H6N4/c7-6-5-4(1-2-8-5)9-3-10-6/h1-3,8H,(H2,7,9,10)
Definition date:	2002-02-25
Last modified:	2011-06-04
Identifier:	5H-pyrrolo[3,2-d]pyrimidin-4-amine

9DG

9DG
Name:	9-DEAZAGUANINE
Formula:	C6 H6 N4 O
SMILES:	O=C1c2c(N=C(N1)N)ccn2
InChi:	InChI=1S/C6H6N4O/c7-6-9-3-1-2-8-4(3)5(11)10-6/h1-2,8H,(H3,7,9,10,11)
Definition date:	2000-01-11
Last modified:	2011-06-04
Identifier:	2-amino-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one

9DI

9DI
Name:	9-DEAZAINOSINE
Formula:	C11 H13 N3 O5
SMILES:	O=C1NC=Nc2c1ncc2C3OC(CO)C(O)C3O
InChi:	InChI=1S/C11H13N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,18)/t5-,8-,9-,10+/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(1S)-1,4-anhydro-1-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-D-ribitol

9HX

9HX
Name:	9-DEAZAHYPOXANTHINE
Formula:	C6 H5 N3 O
SMILES:	O=C1c2c(N=CN1)ccn2
InChi:	InChI=1S/C6H5N3O/c10-6-5-4(1-2-7-5)8-3-9-6/h1-3,7H,(H,8,9,10)
Definition date:	2001-03-26
Last modified:	2011-06-04
Identifier:	3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one

CVB

CVB
Name:	4-(CARBOXYVIN-2-YL)PHENYLBORONIC ACID
Formula:	C9 H9 B O4
SMILES:	O=C(O)C=Cc1ccc(B(O)O)cc1
InChi:	InChI=1S/C9H9BO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6,13-14H,(H,11,12)/b6-3+
Definition date:	2001-11-20
Last modified:	2011-06-04
Identifier:	(2E)-3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid

CY6

CY6
Name:	N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE
Formula:	C29 H42 N4 O7
SMILES:	O=C(NC(C(=O)CC(C(=O)NC(C=CC(=O)OCC)CC1C(=O)NCC1)CC=C(/C)C)C(C)C)c2noc(c2)C
InChi:	InChI=1S/C29H42N4O7/c1-7-39-25(35)11-10-22(15-21-12-13-30-27(21)36)31-28(37)20(9-8-17(2)3)16-24(34)26(18(4)5)32-29(38)23-14-19(6)40-33-23/h8,10-11,14,18,20-22,26H,7,9,12-13,15-16H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)/b11-10+/t20-,21+,22-,26+/m1/s1
Definition date:	2005-09-14
Last modified:	2011-06-04
Identifier:	ethyl (2E,4S)-4-{[(2R,5S)-6-methyl-2-(3-methylbut-2-en-1-yl)-5-{[(5-methylisoxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

CYU

CYU
Name:	CALYCULIN A
Formula:	C50 H81 N4 O15 P
SMILES:	N#CC=C(/C=C/C=C(/C(=C/C(C)C(O)C(C)C(O)CC(OC)C3OC1(OC(C(C(O)C1)C)CC=Cc2nc(oc2)C(C)CCNC(=O)C(O)C(O)C(N(C)C)COC)C(C3OP(=O)(O)O)(C)C)C)C)C
InChi:	InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37?,38-,39+,40-,41-,42+,43?,44?,45+,46-,50+/m0/s1
Definition date:	2002-01-16
Last modified:	2011-06-04
Identifier:	(2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraen-1-yl]-7-[(2E)-3-{2-[(1S)-3-{[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino}-1-methylpropyl]-1,3-oxazol-4-yl}prop-2-en-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]dec-3-yl dihydrogen phosphate (non-preferred name)

D09

D09
Name:	5-[(1E)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
Formula:	C16 H16 N4 O2
SMILES:	n1c(c2c(nc1N)occ2C=C(c3ccccc3OC)C)N
InChi:	InChI=1S/C16H16N4O2/c1-9(11-5-3-4-6-12(11)21-2)7-10-8-22-15-13(10)14(17)19-16(18)20-15/h3-8H,1-2H3,(H4,17,18,19,20)/b9-7+
Definition date:	2008-08-08
Last modified:	2011-06-04
Identifier:	5-[(1E)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine

D27

D27
Name:	2-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}benzoic acid
Formula:	C18 H17 N O5
SMILES:	O=C(O)c1ccccc1NC(=O)C=Cc2cc(OC)c(OC)cc2
InChi:	InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+
Definition date:	2007-09-28
Last modified:	2011-06-04
Identifier:	2-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}benzoic acid

D2D

D2D
Name:	5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
Formula:	C19 H22 N4 O2
SMILES:	n1c(c2c(nc1N)occ2C=C(c3ccccc3OC)CC(C)C)N
InChi:	InChI=1S/C19H22N4O2/c1-11(2)8-12(14-6-4-5-7-15(14)24-3)9-13-10-25-18-16(13)17(20)22-19(21)23-18/h4-7,9-11H,8H2,1-3H3,(H4,20,21,22,23)/b12-9+
Definition date:	2010-07-19
Last modified:	2011-06-04
Identifier:	5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine

D2E

D2E
Name:	5-[(E)-2-cyclopropyl-2-(2-methoxyphenyl)ethenyl]furo[2,3-d]pyrimidine-2,4-diamine
Formula:	C18 H18 N4 O2
SMILES:	n1c(c2c(nc1N)occ2C=C(c3ccccc3OC)C4CC4)N
InChi:	InChI=1S/C18H18N4O2/c1-23-14-5-3-2-4-12(14)13(10-6-7-10)8-11-9-24-17-15(11)16(19)21-18(20)22-17/h2-5,8-10H,6-7H2,1H3,(H4,19,20,21,22)/b13-8+
Definition date:	2010-07-19
Last modified:	2011-06-04
Identifier:	5-[(E)-2-cyclopropyl-2-(2-methoxyphenyl)ethenyl]furo[2,3-d]pyrimidine-2,4-diamine

D2F

D2F
Name:	5-[(1E)-2-(2-methoxyphenyl)hex-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
Formula:	C19 H22 N4 O2
SMILES:	n1c(c2c(nc1N)occ2C=C(c3ccccc3OC)CCCC)N
InChi:	InChI=1S/C19H22N4O2/c1-3-4-7-12(14-8-5-6-9-15(14)24-2)10-13-11-25-18-16(13)17(20)22-19(21)23-18/h5-6,8-11H,3-4,7H2,1-2H3,(H4,20,21,22,23)/b12-10+
Definition date:	2010-07-19
Last modified:	2011-06-04
Identifier:	5-[(1E)-2-(2-methoxyphenyl)hex-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine

D2H

D2H
Name:	5-[(1E,3R)-2-(2-methoxyphenyl)-3-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
Formula:	C19 H22 N4 O2
SMILES:	n1c(c2c(nc1N)occ2C=C(c3ccccc3OC)C(C)CC)N
InChi:	InChI=1S/C19H22N4O2/c1-4-11(2)14(13-7-5-6-8-15(13)24-3)9-12-10-25-18-16(12)17(20)22-19(21)23-18/h5-11H,4H2,1-3H3,(H4,20,21,22,23)/b14-9+/t11-/m1/s1
Definition date:	2010-07-19
Last modified:	2011-06-04
Identifier:	5-[(1E,3R)-2-(2-methoxyphenyl)-3-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine

D71

D71
Name:	1-(3-nitrophenyl)-3-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
Formula:	C19 H13 N5 O4
SMILES:	[O-][N+](=O)c4cccc(N2c1ncccc1C(=O)N(C2=O)Cc3ccncc3)c4
InChi:	InChI=1S/C19H13N5O4/c25-18-16-5-2-8-21-17(16)23(14-3-1-4-15(11-14)24(27)28)19(26)22(18)12-13-6-9-20-10-7-13/h1-11H,12H2
Definition date:	2009-02-16
Last modified:	2011-06-04
Identifier:	1-(3-nitrophenyl)-3-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

KOU

KOU
Name:	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine
Formula:	C11 H15 N2 O8 P
SMILES:	O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CO
InChi:	InChI=1S/C11H15N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2-3,9,14-15H,4-5H2,1H3,(H,16,17)(H2,18,19,20)/b13-3+/t9-/m0/s1
Definition date:	2010-11-09
Last modified:	2011-06-04
Identifier:	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine

KS1

KS1
Name:	1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C17 H17 N7
SMILES:	n1c(c2c(nc1)n(nc2c3cc4ccnc4nc3)C5CCCC5)N
InChi:	InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)
Definition date:	2008-09-26
Last modified:	2011-06-04
Identifier:	1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

KS4

KS4
Name:	1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C17 H19 N5 O2
SMILES:	n1c(c2c(nc1)n(nc2c3ccc(OC)c(OC)c3)C4CCC4)N
InChi:	InChI=1S/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20)
Definition date:	2008-09-26
Last modified:	2011-06-04
Identifier:	1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

KS5

KS5
Name:	1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C17 H16 N6
SMILES:	n1c(c2c(nc1)n(nc2c4cc3cccnc3cc4)C(C)C)N
InChi:	InChI=1S/C17H16N6/c1-10(2)23-17-14(16(18)20-9-21-17)15(22-23)12-5-6-13-11(8-12)4-3-7-19-13/h3-10H,1-2H3,(H2,18,20,21)
Definition date:	2008-09-26
Last modified:	2011-06-04
Identifier:	1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

KSA

KSA
Name:	K-252A
Formula:	C27 H21 N3 O5
SMILES:	O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC8(O)C(=O)OC)C
InChi:	InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1
Definition date:	2003-09-23
Last modified:	2011-06-04
Identifier:	methyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate

JZI

JZI
Name:	(2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent-4-enoic acid
Formula:	C22 H19 N O3
SMILES:	O=C(O)C(NC(=O)c2ccc1c(cccc1)c2)CC=Cc3ccccc3
InChi:	InChI=1S/C22H19NO3/c24-21(19-14-13-17-10-4-5-11-18(17)15-19)23-20(22(25)26)12-6-9-16-7-2-1-3-8-16/h1-11,13-15,20H,12H2,(H,23,24)(H,25,26)/b9-6+/t20-/m1/s1
Definition date:	2009-09-28
Last modified:	2011-06-04
Identifier:	(2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent-4-enoic acid

K05

K05
Name:	(E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE
Formula:	C19 H16 N2 O4
SMILES:	O=C(c1cc(O)c(O)cc1)N/N=C/c3c2ccccc2ccc3OC
InChi:	InChI=1S/C19H16N2O4/c1-25-18-9-7-12-4-2-3-5-14(12)15(18)11-20-21-19(24)13-6-8-16(22)17(23)10-13/h2-11,22-23H,1H3,(H,21,24)/b20-11+
Definition date:	2006-08-25
Last modified:	2011-06-04
Identifier:	3,4-dihydroxy-N'-[(1E)-(2-methoxynaphthalen-1-yl)methylidene]benzohydrazide

K10

K10
Name:	1-TERT-BUTYL-3-(2,5-DIMETHYLBENZYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE
Formula:	C18 H23 N5
SMILES:	n1c(c2c(nc1)n(nc2Cc3cc(ccc3C)C)C(C)(C)C)N
InChi:	InChI=1S/C18H23N5/c1-11-6-7-12(2)13(8-11)9-14-15-16(19)20-10-21-17(15)23(22-14)18(3,4)5/h6-8,10H,9H2,1-5H3,(H2,19,20,21)
Definition date:	2005-11-15
Last modified:	2011-06-04
Identifier:	1-tert-butyl-3-(2,5-dimethylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

K27

K27
Name:	4-carbamoyl-1-(3-{4-[(E)-(hydroxyimino)methyl]pyridinium-1-yl}propyl)pyridinium
Formula:	C15 H18 N4 O2
SMILES:	O=C(c1cc[n+](cc1)CCC[n+]2ccc(C=NO)cc2)N
InChi:	InChI=1S/C15H16N4O2/c16-15(20)14-4-10-19(11-5-14)7-1-6-18-8-2-13(3-9-18)12-17-21/h2-5,8-12H,1,6-7H2,(H-,16,20)/p+2
Definition date:	2009-05-06
Last modified:	2011-06-04
Identifier:	4-carbamoyl-1-(3-{4-[(E)-(hydroxyimino)methyl]pyridinium-1-yl}propyl)pyridinium

E2M

E2M
Name:	cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid
Formula:	C29 H29 F6 N O5 S
SMILES:	O=C(C=Cc3ccc(Sc2ccccc2OCC1CCC(C(=O)O)CC1)c(c3C(F)(F)F)C(F)(F)F)N4CCOCC4
InChi:	InChI=1S/C29H29F6NO5S/c30-28(31,32)25-19(10-12-24(37)36-13-15-40-16-14-36)9-11-23(26(25)29(33,34)35)42-22-4-2-1-3-21(22)41-17-18-5-7-20(8-6-18)27(38)39/h1-4,9-12,18,20H,5-8,13-17H2,(H,38,39)/b12-10+/t18-,20+
Definition date:	2008-08-07
Last modified:	2011-06-04
Identifier:	cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid

E2P

E2P
Name:	PROSTAGLANDIN B2
Formula:	C20 H30 O4
SMILES:	O=C1C(=C(/C=C/C(O)CCCCC)CC1)CC=C/CCCC(=O)O
InChi:	InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m1/s1
Definition date:	2000-09-08
Last modified:	2011-06-04
Identifier:	(5Z,13E,15R)-15-hydroxy-9-oxoprosta-5,8(12),13-trien-1-oic acid

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