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7P1

7P1
Name:	2-[(2-carboxyphenyl)amino]-5-(3-phosphonopropoxy)benzoic acid
Formula:	C17 H18 N O8 P
SMILES:	c1(C(=O)O)ccccc1Nc2c(cc(cc2)OCCCP(O)(=O)O)C(=O)O
InChi:	InChI=1S/C17H18NO8P/c19-16(20)12-4-1-2-5-14(12)18-15-7-6-11(10-13(15)17(21)22)26-8-3-9-27(23,24)25/h1-2,4-7,10,18H,3,8-9H2,(H,19,20)(H,21,22)(H2,23,24,25)
Definition date:	2015-05-27
Last modified:	2016-05-27
Release date:	2016-06-01
Identifier:	2-[(2-carboxyphenyl)amino]-5-(3-phosphonopropoxy)benzoic acid

7P2

7P2
Name:	2-[(2-carboxyphenyl)amino]-5-(4-phosphonobutoxy)benzoic acid
Formula:	C18 H20 N O8 P
SMILES:	c1(C(=O)O)ccccc1Nc2c(cc(cc2)OCCCCP(O)(=O)O)C(=O)O
InChi:	InChI=1S/C18H20NO8P/c20-17(21)13-5-1-2-6-15(13)19-16-8-7-12(11-14(16)18(22)23)27-9-3-4-10-28(24,25)26/h1-2,5-8,11,19H,3-4,9-10H2,(H,20,21)(H,22,23)(H2,24,25,26)
Definition date:	2015-05-27
Last modified:	2016-05-27
Release date:	2016-06-01
Identifier:	2-[(2-carboxyphenyl)amino]-5-(4-phosphonobutoxy)benzoic acid

BC8

BC8
Name:	beta-citryl-L-glutamic acid
Formula:	C11 H15 N O10
SMILES:	OC(=O)CC(O)(CC(O)=O)C(=O)NC(C(=O)O)CCC(O)=O
InChi:	InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-/m0/s1
Definition date:	2015-06-01
Last modified:	2016-05-27
Release date:	2016-06-01
Identifier:	N-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]-L-glutamic acid

6G3

6G3
Name:	N-{4-[8-amino-3-(propan-2-yl)imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl}-N'-[3-(trifluoromethyl)phenyl]urea
Formula:	C27 H23 F3 N6 O
SMILES:	c2nc(c1c(nc(C(C)C)n1c2)c3ccc(c4ccccc34)NC(Nc5cc(ccc5)C(F)(F)F)=O)N
InChi:	InChI=1S/C27H23F3N6O/c1-15(2)25-35-22(23-24(31)32-12-13-36(23)25)20-10-11-21(19-9-4-3-8-18(19)20)34-26(37)33-17-7-5-6-16(14-17)27(28,29)30/h3-15H,1-2H3,(H2,31,32)(H2,33,34,37)
Definition date:	2016-04-04
Last modified:	2016-05-27
Release date:	2016-06-01
Identifier:	N-{4-[8-amino-3-(propan-2-yl)imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl}-N'-[3-(trifluoromethyl)phenyl]urea

4RL

4RL
Name:	N-{[(2S,5S)-1-benzyl-5-(2-{[(2S,3S)-1-(tert-butylamino)-3-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl)-3,6-dioxopiperazin-2-yl]methyl}-L-alpha-asparagine
Formula:	C28 H42 N6 O7
SMILES:	C1(N(C(C(=O)NC1CC(NC(C(=O)NC(C)(C)C)C(C)CC)=O)CNC(C(N)CC(O)=O)=O)Cc2ccccc2)=O
InChi:	InChI=1S/C28H42N6O7/c1-6-16(2)23(26(40)33-28(3,4)5)32-21(35)13-19-27(41)34(15-17-10-8-7-9-11-17)20(25(39)31-19)14-30-24(38)18(29)12-22(36)37/h7-11,16,18-20,23H,6,12-15,29H2,1-5H3,(H,30,38)(H,31,39)(H,32,35)(H,33,40)(H,36,37)/t16-,18-,19-,20-,23-/m0/s1
Definition date:	2015-05-15
Last modified:	2016-05-27
Release date:	2016-06-01
Identifier:	N-{[(2S,5S)-1-benzyl-5-(2-{[(2S,3S)-1-(tert-butylamino)-3-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl)-3,6-dioxopiperazin-2-yl]methyl}-L-alpha-asparagine

5XK

5XK
Name:	6-chloranyl-3-(2-ethylbutyl)-4~{H}-pyrrolo[1,2-a]quinazolin-5-one
Formula:	C17 H19 Cl N2 O
SMILES:	CCC(CC)Cc1ccn2c1NC(=O)c3c(Cl)cccc23
InChi:	InChI=1S/C17H19ClN2O/c1-3-11(4-2)10-12-8-9-20-14-7-5-6-13(18)15(14)17(21)19-16(12)20/h5-9,11H,3-4,10H2,1-2H3,(H,19,21)
Definition date:	2015-12-22
Last modified:	2016-05-27
Release date:	2016-06-01
Identifier:	6-chloranyl-3-(2-ethylbutyl)-4~{H}-pyrrolo[1,2-a]quinazolin-5-one

5XL

5XL
Name:	6-chloranyl-3-[(dimethylamino)methyl]-4~{H}-pyrrolo[1,2-a]quinazolin-5-one
Formula:	C14 H14 Cl N3 O
SMILES:	CN(C)Cc1ccn2c1NC(=O)c3c(Cl)cccc23
InChi:	InChI=1S/C14H14ClN3O/c1-17(2)8-9-6-7-18-11-5-3-4-10(15)12(11)14(19)16-13(9)18/h3-7H,8H2,1-2H3,(H,16,19)
Definition date:	2015-12-22
Last modified:	2016-05-27
Release date:	2016-06-01
Identifier:	6-chloranyl-3-[(dimethylamino)methyl]-4~{H}-pyrrolo[1,2-a]quinazolin-5-one

5XM

5XM
Name:	(3~{R})-3-(piperidin-1-ylmethyl)-2,3-dihydro-1~{H}-pyrrolo[1,2-a]quinazolin-5-one
Formula:	C17 H21 N3 O
SMILES:	O=C1N=C2[CH](CCN2c3ccccc13)CN4CCCCC4
InChi:	InChI=1S/C17H21N3O/c21-17-14-6-2-3-7-15(14)20-11-8-13(16(20)18-17)12-19-9-4-1-5-10-19/h2-3,6-7,13H,1,4-5,8-12H2/t13-/m1/s1
Definition date:	2015-12-22
Last modified:	2016-05-27
Release date:	2016-06-01
Identifier:	(3~{R})-3-(piperidin-1-ylmethyl)-2,3-dihydro-1~{H}-pyrrolo[1,2-a]quinazolin-5-one

K67

K67
Name:	N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide)
Formula:	C29 H30 N2 O7 S2
SMILES:	O=S(=O)(Nc2c1ccccc1c(cc2CC(C)=O)NS(=O)(=O)c3ccc(cc3)OCC)c4ccc(cc4)OCC
InChi:	InChI=1S/C29H30N2O7S2/c1-4-37-22-10-14-24(15-11-22)39(33,34)30-28-19-21(18-20(3)32)29(27-9-7-6-8-26(27)28)31-40(35,36)25-16-12-23(13-17-25)38-5-2/h6-17,19,30-31H,4-5,18H2,1-3H3
Definition date:	2015-06-04
Last modified:	2016-05-20
Release date:	2016-05-25
Identifier:	N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide)

OE2

OE2
Name:	PSAMMAPLIN C
Formula:	C11 H14 Br N3 O5 S
SMILES:	N[S](=O)(=O)CCNC(=O)C(Cc1ccc(O)c(Br)c1)=NO
InChi:	InChI=1S/C11H14BrN3O5S/c12-8-5-7(1-2-10(8)16)6-9(15-18)11(17)14-3-4-21(13,19)20/h1-2,5,16,18H,3-4,6H2,(H,14,17)(H2,13,19,20)/b15-9+
Definition date:	2015-06-26
Last modified:	2016-05-20
Release date:	2016-05-25
Identifier:	(2E)-3-(3-bromanyl-4-oxidanyl-phenyl)-2-hydroxyimino-N-(2-sulfamoylethyl)propanamide

0TI

0TI
Name:	(3R)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one
Formula:	C8 H6 F N O2
SMILES:	c2cc1NC(=O)C(O)c1cc2F
InChi:	InChI=1S/C8H6FNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3,7,11H,(H,10,12)/t7-/m1/s1
Definition date:	2016-03-16
Last modified:	2016-05-20
Release date:	2016-05-25
Identifier:	(3R)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one

6BZ

6BZ
Name:	8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
Formula:	C22 H22 Cl N7 O2
SMILES:	c2c(N1C=CN=C(C1=O)C)ccc(c2Cl)C=3C(N(c4c(C=3)cnc(n4)NC)CCCN)=O
InChi:	InChI=1S/C22H22ClN7O2/c1-13-20(31)29(9-7-26-13)15-4-5-16(18(23)11-15)17-10-14-12-27-22(25-2)28-19(14)30(21(17)32)8-3-6-24/h4-5,7,9-12H,3,6,8,24H2,1-2H3,(H,25,27,28)
Definition date:	2016-03-07
Last modified:	2016-05-20
Release date:	2016-05-25
Identifier:	8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one

6EJ

6EJ
Name:	(1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one
Formula:	C24 H26 F N5 O3
SMILES:	c6c1c2c(C(CN2C(C=C1)=O)CN3CCC(CC3)NCc5cc4OCCOc4nn5)c(c6)F
InChi:	InChI=1S/C24H26FN5O3/c25-19-3-1-15-2-4-21(31)30-14-16(22(19)23(15)30)13-29-7-5-17(6-8-29)26-12-18-11-20-24(28-27-18)33-10-9-32-20/h1-4,11,16-17,26H,5-10,12-14H2/t16-/m1/s1
Definition date:	2016-03-23
Last modified:	2016-05-20
Release date:	2016-05-25
Identifier:	(1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one

6ES

6ES
Name:	(2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(pentanoyloxy)propan-2-yl decanoate
Formula:	C24 H45 O13 P
SMILES:	CCCCC(OCC(COP(O)(OC1C(C(C(C(C1O)O)O)O)O)=O)OC(=O)CCCCCCCCC)=O
InChi:	InChI=1S/C24H45O13P/c1-3-5-7-8-9-10-11-13-18(26)36-16(14-34-17(25)12-6-4-2)15-35-38(32,33)37-24-22(30)20(28)19(27)21(29)23(24)31/h16,19-24,27-31H,3-15H2,1-2H3,(H,32,33)/t16-,19-,20-,21-,22+,23-,24+/m0/s1
Definition date:	2016-03-23
Last modified:	2016-05-20
Release date:	2016-05-25
Identifier:	(2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(pentanoyloxy)propan-2-yl decanoate

5F3

5F3
Name:	3,5-di(pyridin-4-yl)benzoic acid
Formula:	C17 H12 N2 O2
SMILES:	C(=O)(O)c2cc(c1ccncc1)cc(c2)c3ccncc3
InChi:	InChI=1S/C17H12N2O2/c20-17(21)16-10-14(12-1-5-18-6-2-12)9-15(11-16)13-3-7-19-8-4-13/h1-11H,(H,20,21)
Definition date:	2015-09-18
Last modified:	2016-05-20
Release date:	2016-05-25
Identifier:	3,5-di(pyridin-4-yl)benzoic acid

5F5

5F5
Name:	3-(1,3-thiazol-2-yl)benzoic acid
Formula:	C10 H7 N O2 S
SMILES:	c2(c1sccn1)cccc(c2)C(O)=O
InChi:	InChI=1S/C10H7NO2S/c12-10(13)8-3-1-2-7(6-8)9-11-4-5-14-9/h1-6H,(H,12,13)
Definition date:	2015-09-18
Last modified:	2016-05-20
Release date:	2016-05-25
Identifier:	3-(1,3-thiazol-2-yl)benzoic acid

5F8

5F8
Name:	3-(pyridin-3-yl)benzoic acid
Formula:	C12 H9 N O2
SMILES:	OC(=O)c1cccc(c1)c2cccnc2
InChi:	InChI=1S/C12H9NO2/c14-12(15)10-4-1-3-9(7-10)11-5-2-6-13-8-11/h1-8H,(H,14,15)
Definition date:	2015-09-18
Last modified:	2016-05-20
Release date:	2016-05-25
Identifier:	3-(pyridin-3-yl)benzoic acid

5GT

5GT
Name:	7-(trifluoromethyl)-3,4-dihydroquinoxalin-2(1H)-one
Formula:	C9 H7 F3 N2 O
SMILES:	FC(F)(F)c1ccc2c(c1)NC(CN2)=O
InChi:	InChI=1S/C9H7F3N2O/c10-9(11,12)5-1-2-6-7(3-5)14-8(15)4-13-6/h1-3,13H,4H2,(H,14,15)
Definition date:	2015-09-24
Last modified:	2016-05-20
Release date:	2016-05-25
Identifier:	7-(trifluoromethyl)-3,4-dihydroquinoxalin-2(1H)-one

5GU

5GU
Name:	7-bromo-3,4-dihydroquinoxalin-2(1H)-one
Formula:	C8 H7 Br N2 O
SMILES:	O=C2CNc1ccc(Br)cc1N2
InChi:	InChI=1S/C8H7BrN2O/c9-5-1-2-6-7(3-5)11-8(12)4-10-6/h1-3,10H,4H2,(H,11,12)
Definition date:	2015-09-24
Last modified:	2016-05-20
Release date:	2016-05-25
Identifier:	7-bromo-3,4-dihydroquinoxalin-2(1H)-one

5GV

5GV
Name:	(2R)-2-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid
Formula:	C11 H12 N2 O3
SMILES:	O=C1C(Nc2c(N1)cc(cc2)C(O)=O)CC
InChi:	InChI=1S/C11H12N2O3/c1-2-7-10(14)13-9-5-6(11(15)16)3-4-8(9)12-7/h3-5,7,12H,2H2,1H3,(H,13,14)(H,15,16)/t7-/m1/s1
Definition date:	2015-09-24
Last modified:	2016-05-20
Release date:	2016-05-25
Identifier:	(2R)-2-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid

5JL

5JL
Name:	2,8-dithioxo-1,2,3,7,8,9-hexahydro-6H-purin-6-one
Formula:	C5 H4 N4 O S2
SMILES:	C2=1NC(NC=1C(NC(N2)=S)=O)=S
InChi:	InChI=1S/C5H4N4OS2/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
Definition date:	2015-10-02
Last modified:	2016-05-20
Release date:	2016-05-25
Identifier:	2,8-dithioxo-1,2,3,7,8,9-hexahydro-6H-purin-6-one

5JQ

5JQ
Name:	2-thioxo-2,3,7,9-tetrahydro-1H-purine-6,8-dione
Formula:	C5 H4 N4 O2 S
SMILES:	C2=1NC(NC=1C(NC(N2)=S)=O)=O
InChi:	InChI=1S/C5H4N4O2S/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
Definition date:	2015-10-03
Last modified:	2016-05-20
Release date:	2016-05-25
Identifier:	2-thioxo-2,3,7,9-tetrahydro-1H-purine-6,8-dione

A9H

A9H
Name:	Abietic acid
Formula:	C20 H30 O2
SMILES:	O=C(O)C1(CCCC2(C3C(=CCC12)C=C(CC3)C(C)C)C)C
InChi:	InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
Definition date:	2013-07-22
Last modified:	2016-05-20
Release date:	2016-05-25
Identifier:	(5beta)-abieta-7,13-dien-18-oic acid

7P3

7P3
Name:	2-[(2-carboxyphenyl)amino]-5-[(5-phosphonopentyl)oxy]benzoic acid
Formula:	C19 H22 N O8 P
SMILES:	c1(C(=O)O)ccccc1Nc2c(cc(cc2)OCCCCCP(O)(O)=O)C(=O)O
InChi:	InChI=1S/C19H22NO8P/c21-18(22)14-6-2-3-7-16(14)20-17-9-8-13(12-15(17)19(23)24)28-10-4-1-5-11-29(25,26)27/h2-3,6-9,12,20H,1,4-5,10-11H2,(H,21,22)(H,23,24)(H2,25,26,27)
Definition date:	2015-05-29
Last modified:	2016-05-20
Release date:	2016-05-25
Identifier:	2-[(2-carboxyphenyl)amino]-5-[(5-phosphonopentyl)oxy]benzoic acid

4YO

4YO
Name:	6-bromo-3,4-dihydroquinoxalin-2(1H)-one
Formula:	C8 H7 Br N2 O
SMILES:	O=C2CNc1cc(Br)ccc1N2
InChi:	InChI=1S/C8H7BrN2O/c9-5-1-2-6-7(3-5)10-4-8(12)11-6/h1-3,10H,4H2,(H,11,12)
Definition date:	2015-06-25
Last modified:	2016-05-20
Release date:	2016-05-25
Identifier:	6-bromo-3,4-dihydroquinoxalin-2(1H)-one

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