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PDB Info pages Status search Chemie search: 320 results BIRD

P2Y

P2Y
Name:	(2S)-PYRROLIDIN-2-YLMETHYLAMINE
Formula:	C5 H12 N2
SMILES:	NCC1NCCC1
InChi:	InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m0/s1
Definition date:	2003-03-20
Last modified:	2011-06-04
Identifier:	1-[(2S)-pyrrolidin-2-yl]methanamine

PEB

PEB
Name:	PHYCOERYTHROBILIN
Formula:	C33 H40 N4 O6
SMILES:	CC[CH]1[CH](C)C(=O)NC1=CC2=NC(=Cc3[nH]c(C[CH]4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O
InChi:	InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,14-15,19-20,26,34H,2,7,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,29-15-/t19-,20-,26-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxo-pyrrolidin-2-ylidene]methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

PL1

PL1
Name:	COBALT (III)-DEGLYCOPEPLEOMYCIN
Formula:	C48 H68 Co N17 O12 S2
SMILES:	O=C(N)C(N)CNC(c1nc(N)c(c([n+]1[Co]OO)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c4nc(C(=O)NCCCNC(c3ccccc3)C)cs4)C(O)C)C)C(O)c5ncnc5)C)CC(=O)N
InChi:	InChI=1S/C48H67N17O10S2.Co.H2O2/c1-22-35(62-42(65-40(22)51)29(16-33(50)67)57-17-28(49)41(52)70)46(74)64-37(39(69)30-18-53-21-58-30)47(75)59-25(4)38(68)23(2)43(71)63-36(26(5)66)45(73)56-15-12-34-60-32(20-76-34)48-61-31(19-77-48)44(72)55-14-9-13-54-24(3)27-10-7-6-8-11-27
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	For multi-component charged structures, a total zero charge is required!

621

621
Name:	N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]-L-serinamide
Formula:	C14 H25 N3 O6
SMILES:	O=C(NC(C(=O)CO)CC(C)C)C(NC(=O)CNC(=O)C)CO
InChi:	InChI=1S/C14H25N3O6/c1-8(2)4-10(12(21)7-19)17-14(23)11(6-18)16-13(22)5-15-9(3)20/h8,10-11,18-19H,4-7H2,1-3H3,(H,15,20)(H,16,22)(H,17,23)/t10-,11-/m0/s1
Definition date:	2010-12-02
Last modified:	2011-06-04
Identifier:	N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]-L-serinamide

PUB

PUB
Name:	PHYCOUROBILIN
Formula:	C33 H42 N4 O6
SMILES:	CCC1=C(C)C(=O)N[CH]1Cc2[nH]c(C=C3N=C(C[CH]4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
InChi:	InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t26-,27+/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[(2S)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-pyrrol-3-yl]propanoic acid

6HE

6HE
Name:	6-METHY-6-DEPROPIONATEHEMIN
Formula:	C32 H30 Fe N4 O2
SMILES:	O=C(O)CCc8c(c1n5c8C=C4C(=C(C3=Cc6c(C=C)c(c7C=C2C(C=C)=C(C(=C1)N2[Fe]5(N34)n67)C)C)C)C)C
InChi:	InChI=1S/C32H30N4O2.Fe/c1-8-21-18(5)26-12-27-20(7)23(10-11-32(37)38)31(36-27)14-25-17(4)16(3)24(33-25)13-29-22(9-2)19(6)28(35-29)15-30(21)34-26
Definition date:	2007-03-29
Last modified:	2011-06-04
Identifier:	[3-(8,13-diethenyl-3,7,12,17,18-pentamethyl-22,24-dihydroporphyrin-2-yl-kappa~4~N~21~,N~22~,N~23~,N~24~)propanoato(4-)]iron

3HX

3HX
Name:	(4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE
Formula:	C8 H21 N7 O3
SMILES:	[O-][N+](=O)NC(=[N@H])NCCCC(N)CN(O)CCN
InChi:	InChI=1S/C8H21N7O3/c9-3-5-14(16)6-7(10)2-1-4-12-8(11)13-15(17)18/h7,16H,1-6,9-10H2,(H3,11,12,13)/t7-/m0/s1
Definition date:	2006-08-07
Last modified:	2011-06-04
Identifier:	1-{(4S)-4-amino-5-[(2-aminoethyl)(hydroxy)amino]pentyl}-3-nitroguanidine

3O0

3O0
Name:	{4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone
Formula:	C16 H11 Cl N4 O3 S
SMILES:	[O-][N+](=O)c1cccc(c1)C(=O)c2sc(nc2N)Nc3ccc(Cl)cc3
InChi:	InChI=1S/C16H11ClN4O3S/c17-10-4-6-11(7-5-10)19-16-20-15(18)14(25-16)13(22)9-2-1-3-12(8-9)21(23)24/h1-8H,18H2,(H,19,20)
Definition date:	2010-07-20
Last modified:	2011-06-04
Identifier:	{4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone

RRC

RRC
Name:	R-ROSCOVITINE
Formula:	C19 H26 N6 O
SMILES:	n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc3ccccc3
InChi:	InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
Definition date:	2003-09-09
Last modified:	2011-06-04
Identifier:	(2R)-2-{[6-(benzylamino)-9-(1-methylethyl)-9H-purin-2-yl]amino}butan-1-ol

BK3

BK3
Name:	3-(naphthalen-1-ylmethyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C22 H24 N6
SMILES:	n1c(c2c(nc1)n(nc2Cc4c3ccccc3ccc4)CC5CCNCC5)N
InChi:	InChI=1S/C22H24N6/c23-21-20-19(12-17-6-3-5-16-4-1-2-7-18(16)17)27-28(22(20)26-14-25-21)13-15-8-10-24-11-9-15/h1-7,14-15,24H,8-13H2,(H2,23,25,26)
Definition date:	2010-05-10
Last modified:	2011-06-04
Identifier:	3-(naphthalen-1-ylmethyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

RXD

RXD
Name:	N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide
Formula:	C21 H18 F N3 O6
SMILES:	FCCOc1cccc(c1)NC(=O)CCC(=O)Nc2ccc3C(=O)NC(=O)C(=O)c3c2
InChi:	InChI=1S/C21H18FN3O6/c22-8-9-31-14-3-1-2-12(10-14)23-17(26)6-7-18(27)24-13-4-5-15-16(11-13)19(28)21(30)25-20(15)29/h1-5,10-11H,6-9H2,(H,23,26)(H,24,27)(H,25,29,30)
Definition date:	2008-06-13
Last modified:	2011-06-04
Identifier:	N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide

BLB

BLB
Name:	BLEOMYCIN B2
Formula:	C55 H85 N20 O21 S2
SMILES:	O=C(N)C(N)CNC(c1nc(N)c(c(n1)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c3nc(C(=O)NCCCCNC(=[NH2+])N)cs3)C(O)C)C)C(OC5OC(CO)C(O)C(O)C5OC4OC(CO)C(O)C(OC(=O)N)C4O)c6ncnc6)C)CC(=O)N
InChi:	InChI=1S/C55H84N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16-18,20-24,28-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,56H2,1-4H3,(H2,57,79)(H2,59,85)(H2,62,91)(H,63,68)(H,64,87)(H,65,88)(H,69,90)(H,73,86)(H,74,89)(H2,58,72,75)(H4,60,61,66)/p+1/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1
Definition date:	2000-11-21
Last modified:	2011-06-04
Identifier:	amino[(4-{[(2'-{(5S,8S,9S,10R,13S)-15-{6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}-13-[(R)-{[(2R,3S,4S,5S,6S)-3-{[(2R,3S,4S,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}(1H-imidazol-4-yl)methyl]-9-hydroxy-5-[(1R)-1-hydroxyethyl]-8,10-dimethyl-4,7,12,15-tetraoxo-3,6,11,14-tetraazapentadec-1-yl}-2,4'-bi-1,3-thiazol-4-yl)carbonyl]amino}butyl)amino]methaniminium (non-preferred name)

BMD

BMD
Name:	BUTYRAMIDE
Formula:	C4 H9 N O
SMILES:	O=C(N)CCC
InChi:	InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)
Definition date:	1999-10-19
Last modified:	2011-06-04
Identifier:	butanamide

S22

S22
Name:	1-(4-(4-(2-(isopropylsulfonyl)phenylamino)-1H-pyrrolo[2,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol
Formula:	C28 H33 N5 O4 S
SMILES:	O=S(=O)(c1ccccc1Nc2cc(nc3c2ccn3)Nc4c(OC)cc(cc4)N5CCC(O)CC5)C(C)C
InChi:	InChI=1S/C28H33N5O4S/c1-18(2)38(35,36)26-7-5-4-6-23(26)30-24-17-27(32-28-21(24)10-13-29-28)31-22-9-8-19(16-25(22)37-3)33-14-11-20(34)12-15-33/h4-10,13,16-18,20,34H,11-12,14-15H2,1-3H3,(H3,29,30,31,32)
Definition date:	2009-03-04
Last modified:	2011-06-04
Identifier:	1-(3-methoxy-4-{[4-({2-[(1-methylethyl)sulfonyl]phenyl}amino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}phenyl)piperidin-4-ol

S27

S27
Name:	N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P-[PHENYL]-P-[METHYL]PHOSPHINAMID
Formula:	C20 H27 N2 O3 P
SMILES:	O=C(NO)C(N(P(=O)(c1ccccc1)C)Cc2ccccc2)CC(C)C
InChi:	InChI=1S/C20H27N2O3P/c1-16(2)14-19(20(23)21-24)22(15-17-10-6-4-7-11-17)26(3,25)18-12-8-5-9-13-18/h4-13,16,19,24H,14-15H2,1-3H3,(H,21,23)/t19-,26-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	N~2~-benzyl-N-hydroxy-N~2~-[(R)-methyl(phenyl)phosphoryl]-D-leucinamide

BSH

BSH
Name:	3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)ethyl]benzoic acid
Formula:	C16 H18 B N O6 S
SMILES:	O=S(=O)(NC(B(O)O)Cc1cccc(C(=O)O)c1)Cc2ccccc2
InChi:	InChI=1S/C16H18BNO6S/c19-16(20)14-8-4-7-13(9-14)10-15(17(21)22)18-25(23,24)11-12-5-2-1-3-6-12/h1-9,15,18,21-22H,10-11H2,(H,19,20)/t15-/m0/s1
Definition date:	2010-08-03
Last modified:	2011-06-04
Identifier:	3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)ethyl]benzoic acid

S99

S99
Name:	7-phenyl-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol
Formula:	C21 H24 N2 O3
SMILES:	n3c(c1nc(oc1)C(O)(O)CCCCCCc2ccccc2)cccc3
InChi:	InChI=1S/C21H24N2O3/c24-21(25,14-8-2-1-4-10-17-11-5-3-6-12-17)20-23-19(16-26-20)18-13-7-9-15-22-18/h3,5-7,9,11-13,15-16,24-25H,1-2,4,8,10,14H2
Definition date:	2009-05-19
Last modified:	2011-06-04
Identifier:	7-phenyl-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol

SIR

SIR
Name:	COBALT SIROHYDROCHLORIN
Formula:	C42 H44 Co N4 O16
SMILES:	O=C(O)CC5(C(=C3C=C1C(=C(c8n1[Co+2]47n2c(c(c(c2cc6n7C(=CC5N34)C(CCC(=O)O)C6(CC(=O)O)C)CC(=O)O)CCC(=O)O)c8)CCC(=O)O)CC(=O)O)CCC(=O)O)C
InChi:	InChI=1S/C42H44N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29
Definition date:	2010-11-04
Last modified:	2011-06-04
Identifier:	{3,3',3'',3'''-[(8S,9S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-8,9,12,13,22,24-hexahydroporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~]tetrapropanoato(4-)}cobalt(2+)

CY0

CY0
Name:	S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMINO]-3-OXOPROPYL}-L-CYSTEINE
Formula:	C20 H21 N5 O3 S
SMILES:	O=C(O)C(N)CSCCC(=O)Nc3cc1c(ncnc1Nc2ccccc2)cc3
InChi:	InChI=1S/C20H21N5O3S/c21-16(20(27)28)11-29-9-8-18(26)24-14-6-7-17-15(10-14)19(23-12-22-17)25-13-4-2-1-3-5-13/h1-7,10,12,16H,8-9,11,21H2,(H,24,26)(H,27,28)(H,22,23,25)/t16-/m0/s1
Definition date:	2006-09-14
Last modified:	2011-06-04
Identifier:	S-(3-oxo-3-{[4-(phenylamino)quinazolin-6-yl]amino}propyl)-L-cysteine

CZ8

CZ8
Name:	({[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-4-(4-hydroxyphenyl)butanoyl]amino}methyl)boronic acid
Formula:	C18 H25 B N4 O7
SMILES:	O=C(NCB(O)O)C(NC(=O)N1C(=O)C(=O)N(CC)CC1)CCc2ccc(O)cc2
InChi:	InChI=1S/C18H25BN4O7/c1-2-22-9-10-23(17(27)16(22)26)18(28)21-14(15(25)20-11-19(29)30)8-5-12-3-6-13(24)7-4-12/h3-4,6-7,14,24,29-30H,2,5,8-11H2,1H3,(H,20,25)(H,21,28)/t14-/m1/s1
Definition date:	2010-07-30
Last modified:	2011-06-04
Identifier:	({[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-4-(4-hydroxyphenyl)butanoyl]amino}methyl)boronic acid

D15

D15
Name:	N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide
Formula:	C24 H22 Cl N5 O2
SMILES:	Clc1cccc(c1)C(C(=O)Nc2cc3c(cc2)nnc3NC(=O)c4ccccc4)CCN
InChi:	InChI=1S/C24H22ClN5O2/c25-17-8-4-7-16(13-17)19(11-12-26)24(32)27-18-9-10-21-20(14-18)22(30-29-21)28-23(31)15-5-2-1-3-6-15/h1-10,13-14,19H,11-12,26H2,(H,27,32)(H2,28,29,30,31)/t19-/m0/s1
Definition date:	2008-06-30
Last modified:	2011-06-04
Identifier:	N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide

SPI

SPI
Name:	N-HYDROXY-1-(4-METHOXYPHENYL)SULFONYL-4-BENZYLOXYCARBONYL-PIPERAZINE-2-CARBOXAMIDE
Formula:	C20 H23 N3 O7 S
SMILES:	O=S(=O)(c1ccc(OC)cc1)N3C(C(=O)NO)CN(C(=O)OCc2ccccc2)CC3
InChi:	InChI=1S/C20H23N3O7S/c1-29-16-7-9-17(10-8-16)31(27,28)23-12-11-22(13-18(23)19(24)21-26)20(25)30-14-15-5-3-2-4-6-15/h2-10,18,26H,11-14H2,1H3,(H,21,24)/t18-/m1/s1
Definition date:	1999-10-27
Last modified:	2011-06-04
Identifier:	benzyl (3R)-3-(hydroxycarbamoyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine-1-carboxylate

EES

EES
Name:	3-CHLORO-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL
Formula:	C13 H9 Cl N2 O2
SMILES:	Clc1c3cc(O)ccc3nn1c2ccc(O)cc2
InChi:	InChI=1S/C13H9ClN2O2/c14-13-11-7-10(18)5-6-12(11)15-16(13)8-1-3-9(17)4-2-8/h1-7,17-18H
Definition date:	2007-07-11
Last modified:	2011-06-04
Identifier:	3-chloro-2-(4-hydroxyphenyl)-2H-indazol-5-ol

EI1

EI1
Name:	3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL
Formula:	C15 H14 N2 O2
SMILES:	Oc3ccc(n2nc1ccc(O)cc1c2CC)cc3
InChi:	InChI=1S/C15H14N2O2/c1-2-15-13-9-12(19)7-8-14(13)16-17(15)10-3-5-11(18)6-4-10/h3-9,18-19H,2H2,1H3
Definition date:	2007-06-28
Last modified:	2011-06-04
Identifier:	3-ethyl-2-(4-hydroxyphenyl)-2H-indazol-5-ol

DBV

DBV
Name:	15,16-DIHYDROBILIVERDIN
Formula:	C33 H36 N4 O6
SMILES:	CC1=C(C=C)C(=O)N[CH]1CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4C=C)C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O
InChi:	InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,28-15-/t26-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	3-[2-[(Z)-[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

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